4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate

C125H160N12O6 — CID 158541172

IUPAC4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate
SMILES[C-]#[N+]C(c1ccccc1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1.[C-]#[N+][C@@](c1ccccc1)(C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(=O)CC.[C-]#[N+][C@@](c1ccccc1)(C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(=O)CCC.[C-]#[N+][C@](c1ccccc1)(C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(C)=O
InChIInChI=1S/C33H43N3O2.C32H41N3O2.C31H39N3O2.C29H37N3/c1-4-9-32(37)38-31-13-8-12-30(31)33(34-3,27-10-6-5-7-11-27)28-18-20-35(21-19-28)22-26-23-36(24-26)29-16-14-25(2)15-17-29;1-4-31(36)37-30-12-8-11-29(30)32(33-3,26-9-6-5-7-10-26)27-17-19-34(20-18-27)21-25-22-35(23-25)28-15-13-24(2)14-16-28;1-23-12-14-28(15-13-23)34-21-25(22-34)20-33-18-16-27(17-19-33)31(32-3,26-8-5-4-6-9-26)29-10-7-11-30(29)36-24(2)35;1-23-12-14-28(15-13-23)32-21-24(22-32)20-31-18-16-27(17-19-31)29(30-2,26-10-6-7-11-26)25-8-4-3-5-9-25/h5-7,10-11,14-17,26,28,30-31H,4,8-9,12-13,18-24H2,1-2H3;5-7,9-10,13-16,25,27,29-30H,4,8,11-12,17-23H2,1-2H3;4-6,8-9,12-15,25,27,29-30H,7,10-11,16-22H2,1-2H3;3-5,8-9,12-15,24,26-27H,6-7,10-11,16-22H2,1H3/t30-,31-,33-;29-,30-,32-;29-,30-,31+;/m000./s1
InChIKeyHONNSRVJPZBJRR-AYTWNCNESA-N
MW1926.73 g/mol
LogP24.39
Rot. Bonds30

About 4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate

4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate (PubChem CID 158541172) has the molecular formula C125H160N12O6 and a molecular weight of 1926.73 g/mol. Its IUPAC name is 4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate.

Molecular Properties

Compound Name4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate
PubChem CID158541172
Molecular FormulaC125H160N12O6
Molecular Weight1926.73 g/mol
Exact Mass1925.26
IUPAC Name4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate
SMILES[C-]#[N+]C(c1ccccc1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1.[C-]#[N+][C@@](c1ccccc1)(C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(=O)CC.[C-]#[N+][C@@](c1ccccc1)(C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(=O)CCC.[C-]#[N+][C@](c1ccccc1)(C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(C)=O
InChIInChI=1S/C33H43N3O2.C32H41N3O2.C31H39N3O2.C29H37N3/c1-4-9-32(37)38-31-13-8-12-30(31)33(34-3,27-10-6-5-7-11-27)28-18-20-35(21-19-28)22-26-23-36(24-26)29-16-14-25(2)15-17-29;1-4-31(36)37-30-12-8-11-29(30)32(33-3,26-9-6-5-7-10-26)27-17-19-34(20-18-27)21-25-22-35(23-25)28-15-13-24(2)14-16-28;1-23-12-14-28(15-13-23)34-21-25(22-34)20-33-18-16-27(17-19-33)31(32-3,26-8-5-4-6-9-26)29-10-7-11-30(29)36-24(2)35;1-23-12-14-28(15-13-23)32-21-24(22-32)20-31-18-16-27(17-19-31)29(30-2,26-10-6-7-11-26)25-8-4-3-5-9-25/h5-7,10-11,14-17,26,28,30-31H,4,8-9,12-13,18-24H2,1-2H3;5-7,9-10,13-16,25,27,29-30H,4,8,11-12,17-23H2,1-2H3;4-6,8-9,12-15,25,27,29-30H,7,10-11,16-22H2,1-2H3;3-5,8-9,12-15,24,26-27H,6-7,10-11,16-22H2,1H3/t30-,31-,33-;29-,30-,32-;29-,30-,31+;/m000./s1
InChIKeyHONNSRVJPZBJRR-AYTWNCNESA-N
XLogP24.39
TPSA122.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001926.73
LogP ≤ 524.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate with MolForge

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Related Compounds

[(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate
CID 160802210
[(1S,2R)-2-[(1S)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethyl]cyclopentyl] propanoate
CID 158397063
[(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate
CID 158622245
[2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651974
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651470
[2-[1-[1-[[1-(4-chlorophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl] N-methylcarbamate
CID 138618553
4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397349
cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate
CID 166724502
[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate
CID 138618447
N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide
CID 157498467
[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate
CID 138618420
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate
CID 166724101

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate?
The IUPAC name of 4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate (CID 158541172) is 4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate.
What is the SMILES notation for 4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate?
The canonical SMILES for 4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate is [C-]#[N+]C(c1ccccc1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1.[C-]#[N+][C@@](c1ccccc1)(C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(=O)CC.[C-]#[N+][C@@](c1ccccc1)(C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(=O)CCC.[C-]#[N+][C@](c1ccccc1)(C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1)[C@H]1CCC[C@@H]1OC(C)=O.
What is the InChIKey of 4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate?
The InChIKey is HONNSRVJPZBJRR-AYTWNCNESA-N. The full InChI is InChI=1S/C33H43N3O2.C32H41N3O2.C31H39N3O2.C29H37N3/c1-4-9-32(37)38-31-13-8-12-30(31)33(34-3,27-10-6-5-7-11-27)28-18-20-35(21-19-28)22-26-23-36(24-26)29-16-14-25(2)15-17-29;1-4-31(36)37-30-12-8-11-29(30)32(33-3,26-9-6-5-7-10-26)27-17-19-34(20-18-27)21-25-22-35(23-25)28-15-13-24(2)14-16-28;1-23-12-14-28(15-13-23)34-21-25(22-34)20-33-18-16-27(17-19-33)31(32-3,26-8-5-4-6-9-26)29-10-7-11-30(29)36-24(2)35;1-23-12-14-28(15-13-23)32-21-24(22-32)20-31-18-16-27(17-19-31)29(30-2,26-10-6-7-11-26)25-8-4-3-5-9-25/h5-7,10-11,14-17,26,28,30-31H,4,8-9,12-13,18-24H2,1-2H3;5-7,9-10,13-16,25,27,29-30H,4,8,11-12,17-23H2,1-2H3;4-6,8-9,12-15,25,27,29-30H,7,10-11,16-22H2,1-2H3;3-5,8-9,12-15,24,26-27H,6-7,10-11,16-22H2,1H3/t30-,31-,33-;29-,30-,32-;29-,30-,31+;/m000./s1.
What are the key properties of 4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate?
4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate has a molecular weight of 1926.73 g/mol, XLogP of 24.39, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentyl-isocyano-phenylmethyl)-1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidine;[(1S,2R)-2-[(R)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] acetate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] butanoate;[(1S,2R)-2-[(S)-isocyano-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] propanoate is sourced from PubChem (CID 158541172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).